2-hydroxy-4-[(E)-[[2-[[4-(4-methylphenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate

C24H21N5O3S — CID 135613645

IUPAC2-hydroxy-4-[(E)-[[2-[[4-(4-methylphenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate
SMILESCc1ccc(-[n+]2c(SCC(=O)N/N=C/c3ccc([O-])c(O)c3)n[nH]c2-c2ccccc2)cc1
InChIInChI=1S/C24H21N5O3S/c1-16-7-10-19(11-8-16)29-23(18-5-3-2-4-6-18)27-28-24(29)33-15-22(32)26-25-14-17-9-12-20(30)21(31)13-17/h2-14H,15H2,1H3,(H3,25,26,30,31,32)
InChIKeyZPHXTLUQXIBWHY-UHFFFAOYSA-N
MW459.53 g/mol
LogP2.68
Rot. Bonds7

About 2-hydroxy-4-[(E)-[[2-[[4-(4-methylphenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate

2-hydroxy-4-[(E)-[[2-[[4-(4-methylphenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate (PubChem CID 135613645) has the molecular formula C24H21N5O3S and a molecular weight of 459.53 g/mol. Its IUPAC name is 2-hydroxy-4-[(E)-[[2-[[4-(4-methylphenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate.

Molecular Properties

Compound Name2-hydroxy-4-[(E)-[[2-[[4-(4-methylphenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate
PubChem CID135613645
Molecular FormulaC24H21N5O3S
Molecular Weight459.53 g/mol
Exact Mass459.14
IUPAC Name2-hydroxy-4-[(E)-[[2-[[4-(4-methylphenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate
SMILESCc1ccc(-[n+]2c(SCC(=O)N/N=C/c3ccc([O-])c(O)c3)n[nH]c2-c2ccccc2)cc1
InChIInChI=1S/C24H21N5O3S/c1-16-7-10-19(11-8-16)29-23(18-5-3-2-4-6-18)27-28-24(29)33-15-22(32)26-25-14-17-9-12-20(30)21(31)13-17/h2-14H,15H2,1H3,(H3,25,26,30,31,32)
InChIKeyZPHXTLUQXIBWHY-UHFFFAOYSA-N
XLogP2.68
TPSA117.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-[[2-[[4,5-bis(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-hydroxyphenolate
CID 135630130
2-ethoxy-4-[[[2-[[5-(4-methylphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate
CID 3448830
2-[[4,5-bis(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 135651090
2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135630333
2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 5212965
2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(2-hydroxyphenyl)methylideneamino]acetamide
CID 4292144
4-[[[2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-methoxyphenolate
CID 5227887
4-[(E)-[[2-[[5-(4-tert-butylphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-ethoxyphenolate
CID 46924591
4-[[[2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoate
CID 4046058
4-[(E)-[[2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoate
CID 46924546
N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide
CID 5122980
2-[[4-(4-ethoxyphenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(3-hydroxyphenyl)methylideneamino]acetamide
CID 3305725

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[(E)-[[2-[[4-(4-methylphenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate?
The IUPAC name of 2-hydroxy-4-[(E)-[[2-[[4-(4-methylphenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate (CID 135613645) is 2-hydroxy-4-[(E)-[[2-[[4-(4-methylphenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate.
What is the SMILES notation for 2-hydroxy-4-[(E)-[[2-[[4-(4-methylphenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate?
The canonical SMILES for 2-hydroxy-4-[(E)-[[2-[[4-(4-methylphenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate is Cc1ccc(-[n+]2c(SCC(=O)N/N=C/c3ccc([O-])c(O)c3)n[nH]c2-c2ccccc2)cc1.
What is the InChIKey of 2-hydroxy-4-[(E)-[[2-[[4-(4-methylphenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate?
The InChIKey is ZPHXTLUQXIBWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O3S/c1-16-7-10-19(11-8-16)29-23(18-5-3-2-4-6-18)27-28-24(29)33-15-22(32)26-25-14-17-9-12-20(30)21(31)13-17/h2-14H,15H2,1H3,(H3,25,26,30,31,32).
What are the key properties of 2-hydroxy-4-[(E)-[[2-[[4-(4-methylphenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate?
2-hydroxy-4-[(E)-[[2-[[4-(4-methylphenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate has a molecular weight of 459.53 g/mol, XLogP of 2.68, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[(E)-[[2-[[4-(4-methylphenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate is sourced from PubChem (CID 135613645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).